4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid

C24H21NO4 — CID 175642494

IUPAC4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3cc(C(=O)N[C@@H]4C[C@H]5OCC[C@@H]45)ccc23)cc1
InChIInChI=1S/C24H21NO4/c26-23(25-21-13-22-20(21)10-11-29-22)17-8-9-19-16(12-17)2-1-3-18(19)14-4-6-15(7-5-14)24(27)28/h1-9,12,20-22H,10-11,13H2,(H,25,26)(H,27,28)/t20-,21+,22+/m0/s1
InChIKeyDMANUZHZEJRTOZ-BHDDXSALSA-N
MW387.44 g/mol
LogP4.11
Rot. Bonds4

About 4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid

4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid (PubChem CID 175642494) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid
PubChem CID175642494
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3cc(C(=O)N[C@@H]4C[C@H]5OCC[C@@H]45)ccc23)cc1
InChIInChI=1S/C24H21NO4/c26-23(25-21-13-22-20(21)10-11-29-22)17-8-9-19-16(12-17)2-1-3-18(19)14-4-6-15(7-5-14)24(27)28/h1-9,12,20-22H,10-11,13H2,(H,25,26)(H,27,28)/t20-,21+,22+/m0/s1
InChIKeyDMANUZHZEJRTOZ-BHDDXSALSA-N
XLogP4.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dimethyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]quinoline-7-carboxamide
CID 91769351
N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(trifluoromethoxy)benzamide
CID 133267398
2-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-5-carboxamide
CID 133266448
3-(3-hydroxy-3-methylbutyl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91763791
N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide
CID 91780019
N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 133268403
2-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpyridine-3-carboxamide
CID 133265545
4-naphthalen-1-ylbenzoic acid
CID 2760151
2,4-dimethyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 133268115
2-naphthalen-2-yl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91792975
4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide
CID 91791984
6-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 57264247

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid?
The IUPAC name of 4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid (CID 175642494) is 4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid.
What is the SMILES notation for 4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid?
The canonical SMILES for 4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid is O=C(O)c1ccc(-c2cccc3cc(C(=O)N[C@@H]4C[C@H]5OCC[C@@H]45)ccc23)cc1.
What is the InChIKey of 4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid?
The InChIKey is DMANUZHZEJRTOZ-BHDDXSALSA-N. The full InChI is InChI=1S/C24H21NO4/c26-23(25-21-13-22-20(21)10-11-29-22)17-8-9-19-16(12-17)2-1-3-18(19)14-4-6-15(7-5-14)24(27)28/h1-9,12,20-22H,10-11,13H2,(H,25,26)(H,27,28)/t20-,21+,22+/m0/s1.
What are the key properties of 4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid?
4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid is sourced from PubChem (CID 175642494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).